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IBS-ZINC06664392

 MMsINC code: MMs01963624
Type: Ionized
Formula: C21H28N5O2+
SMILES:   O=C(NCCC(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1)c1ccc(cc1)C
InChI:   InChI=1/C21H27N5O2/c1-15-2-4-16(5-3-15)20(28)22-10-7-18(27)26-12-8-21(9-13-26)19-17(6-11-25-21)23-14-24-19/h2-5,14,25H,6-13H2,1H3,(H,22,28)(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -3.11019  SlogP: 0.78689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625458  Sterimol/B1: 2.69458  Sterimol/B2: 4.25  Sterimol/B3: 4.64593
  Sterimol/B4: 6.99203  Sterimol/L: 20.4934 
 
 Surface and Volume Properties
  Accessible surface: 675.314  Positive charged surface: 517.087  Negative charged surface: 158.227  Volume: 378.5
  Hydrophobic surface: 529.324  Hydrophilic surface: 145.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01963623
IBS-ZINC06664392